Racemic calcium tartrate tetrahydrate [form (II)] in rat urinary stones

Bail, A. Le; Bazin, Dominique; Daudon, Michel; Brochot, A.; Robbez-Masson, Vanessa; Maisonneuve, Vincent

doi:10.1107/s0108768109013688

Cited by 23 publications

(22 citation statements)

References 18 publications

(20 reference statements)

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“…20 ppm) between the tetrahydrate and trihydrate forms, based on the accepted structures of all forms. 57,94,97 The C Q ( 43 Ca) value for the trihydrate is also predicted to be significantly larger than either tetrahydrate (Table 3). This again highlights the potential of 43 Ca SSNMR for distinguishing between hydrated forms of calcium-containing materials.…”

Section: Racemic Calcium Tartrate Tetrahydrate (Ae)-ca(c 4 H 4 O mentioning

confidence: 97%

Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration

Widdifield

Moudrakovski

Bryce

2014

Phys. Chem. Chem. Phys.

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Calcium is the 5th most abundant element on earth, and is found in numerous biological tissues, proteins, materials, and increasingly in catalysts. However, due to a number of unfavourable nuclear properties, such as a low magnetogyric ratio, very low natural abundance, and its nuclear electric quadrupole moment, development of solid-state (43)Ca NMR has been constrained relative to similar nuclides. In this study, 12 commonly-available calcium compounds are analyzed via(43)Ca solid-state NMR and the information which may be obtained by the measurement of both the (43)Ca electric field gradient (EFG) and chemical shift tensors (the latter of which are extremely rare with only a handful of literature examples) is discussed. Combined with density functional theory (DFT) computations, this 'tensor interplay' is, for the first time for (43)Ca, illustrated to be diagnostic in distinguishing polymorphs (e.g., calcium formate), and the degree of hydration (e.g., CaCl2·2H2O and calcium tartrate tetrahydrate). For Ca(OH)2, we outline the first example of (1)H to (43)Ca cross-polarization on a sample at natural abundance in (43)Ca. Using prior knowledge of the relationship between the isotropic calcium chemical shift and the calcium quadrupolar coupling constant (CQ) with coordination number, we postulate the coordination number in a sample of calcium levulinate dihydrate, which does not have a known crystal structure. Natural samples of CaCO3 (aragonite polymorph) are used to show that the synthetic structure is present in nature. Gauge-including projector augmented-wave (GIPAW) DFT computations using accepted crystal structures for many of these systems generally result in calculated NMR tensor parameters which are in very good agreement with the experimental observations. This combination of (43)Ca NMR measurements with GIPAW DFT ultimately allows us to establish clear correlations between various solid-state (43)Ca NMR observables and selected structural parameters, such as unit cell dimensions and average Ca-O bond distances.

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Section: Racemic Calcium Tartrate Tetrahydrate (Ae)-ca(c 4 H 4 O mentioning

confidence: 97%

Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration

Widdifield

Moudrakovski

Bryce

2014

Phys. Chem. Chem. Phys.

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“…Comparison of the crystal structures of calcium tartrate esahydrate studied here with those of calcium tartrate tetrahydrate (CTT), both in its orthorhombic form (I) (Hawthorne et al, 1982) and the triclinic form (II) (Le Bail et al, 2009), and the calcium tartrate trihydrate (de Vries & Kroon, 1984), leads the following conclusions:…”

Section: Discussionmentioning

confidence: 79%

Calcium tartrate esahydrate, CaC₄H₄O₆·6H₂O: a structural and spectroscopic study

Ventruti

Scordari

Bellatreccia

et al. 2015

Acta Crystallogr Sect B

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The crystal structure of calcium tartrate esahydrate, CaC4H4O6·6H2O, has been solved by the charge-flipping method from single-crystal X-ray diffraction data and refined to R = 0.021, based on 1700 unique observed diffractions. Salient crystallographic data are: a = 7.7390 (1), b = 12.8030 (2), c = 5.8290 (1) Å, Z = 2, and space group P2₁2₁2. During the refinement step it was possible to locate all H atoms by difference Fourier synthesis. The tartrate molecule has a (-)-gauche conformation and is coordinated to two calcium ions to form infinite chains along the a axis which alternate Ca polyhedra with tartrate molecules. The chains are interlinked by a three-dimensional network of hydrogen bonds from four water molecules surrounding the Ca ion, reinforced by hydrogen bonds from one interstitial water molecule. Micro-Raman and FT-IR spectroscopic data are provided.

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“…The Panel also noted that Le Bail et al. () demonstrated that racemic tartrate was a constituent of the stones observed in rats. The Panel considered that the observations from these studies underline the difference in toxicity between the d (‐)‐ and l (+)‐ form of tartaric acid.…”

Section: Assessmentmentioning

confidence: 95%

Re‐evaluation of l(+)‐tartaric acid (E 334), sodium tartrates (E 335), potassium tartrates (E 336), potassium sodium tartrate (E 337) and calcium tartrate (E 354) as food additives

Flavourings¹,

Younes²,

Aquilina³

et al. 2020

EFS2

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The EFSA Panel on Food Additives and Flavourings (FAF) provides a scientific opinion on tartaric acid‐tartrates (E 334‐337, 354) when used as food additives. The Scientific Committee for Food (SCF) in 1990 established an acceptable daily intake (ADI) of 30 mg/kg body weight (bw) per day, for l(+)‐tartaric acid and its potassium and sodium salts. The metabolism of l(+)‐tartaric acid and its potassium sodium salt was shown to be species dependent, with a greater absorption in rats than in humans. No toxic effects, including nephrotoxicity, were observed in toxicological studies in which the l(+)‐form was tested. There was no indication for a genotoxic potential of tartaric acid and its sodium and potassium salts. In a chronic study in rats, no indication for carcinogenicity of monosodium l(+)‐tartrate was reported at the highest dose tested (3,100 mg/kg bw per day). The available studies for maternal or developmental toxicity did not report any relevant effects; no studies for reproductive toxicity were available; however, no effects on reproductive organs were observed in the chronic toxicity study. The Panel concluded that the data on systemic availability were robust enough to derive a chemical‐specific uncertainty factor instead of the usual default uncertainty factor of 100. A total uncertainty factor of 10 was derived by applying a total interspecies uncertainty factor of 1 instead of 10, based on data showing lower internal exposure in humans compared to rats. The Panel established a group ADI for l(+)‐tartaric acid‐tartrates (E 334‐337 and E 354) of 240 mg/kg bw per day, expressed as tartaric acid, by applying the total uncertainty factor of 10 to the reference point of 3,100 mg sodium tartrate/kg bw per day, approximately to 2,440 mg tartaric acid/kg bw per day. The exposure estimates for the different population groups for the refined non‐brand‐loyal exposure scenario did not exceed the group ADI of 240 mg/kg bw per day, expressed as tartaric acid. Some recommendations were made by the Panel.

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Racemic calcium tartrate tetrahydrate [form (II)] in rat urinary stones

Cited by 23 publications

References 18 publications

Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration

Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration

Calcium tartrate esahydrate, CaC₄H₄O₆·6H₂O: a structural and spectroscopic study

Re‐evaluation of l(+)‐tartaric acid (E 334), sodium tartrates (E 335), potassium tartrates (E 336), potassium sodium tartrate (E 337) and calcium tartrate (E 354) as food additives

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Racemic calcium tartrate tetrahydrate [form (II)] in rat urinary stones

Cited by 23 publications

References 18 publications

Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration

Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration

Calcium tartrate esahydrate, CaC4H4O6·6H2O: a structural and spectroscopic study

Re‐evaluation of l(+)‐tartaric acid (E 334), sodium tartrates (E 335), potassium tartrates (E 336), potassium sodium tartrate (E 337) and calcium tartrate (E 354) as food additives

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Calcium tartrate esahydrate, CaC₄H₄O₆·6H₂O: a structural and spectroscopic study